Abstract
Defect lattice and ab initio SCF calculations are reported for defective non-planar surfaces of MgO. It is suggested that the concentration of free vacancies and Ca 2+ will be much lower at non-planar irregularities than at planar surfaces and in the bulk, whereas the level of Li + and trapped holes will be higher. The binding of H atoms and CO to three-coordinated comer sites is found to be appreciably higher than to the five-coordinated {001} surface. Thus it is concluded that calcium doping of MgO will affect neither CO chemisorption nor the dissociative chemisorption of hydrogen whereas lithium doping will influence both.
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